# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/39b4a9f9-3eaf-49f7-a35d-164488167a5c/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Ba4LiNb3O12 / P6_3mc (186) / materials id 18274](https://mdr.nims.go.jp/datasets/2bd14133-6836-4cbf-8fda-3395257dc683)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Li O Nb Ba   1.0     5.8049831599999999    0.0000000000000000    0.0000000000000000    -2.9024915800000000    5.0272628800000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.1258932299999991 Li O Nb Ba   2  24   6   8Direct   0.0000000000000000  0.0000000000000000  0.8337979600000001   0.0000000000000000  0.0000000000000000  0.3337979600000000   0.8390623500000001  0.1609376500000000  0.2438124500000000   0.1609376500000000  0.8390623500000001  0.7438124500000001   0.6781247000000000  0.8390623500000001  0.7438124500000001   0.8390623500000001  0.6781247000000000  0.2438124500000000   0.1688902200000000  0.3377804400000000  0.1217631000000000   0.3377804400000000  0.1688902200000000  0.6217631000000000   0.8311097800000000  0.1688902200000000  0.6217631000000000   0.1688902200000000  0.8311097800000000  0.1217631000000000   0.6622195600000000  0.8311097800000000  0.1217631000000000   0.8311097800000000  0.6622195600000000  0.6217631000000000   0.1716202200000000  0.3432404400000000  0.3807515800000000   0.3432404400000000  0.1716202200000000  0.8807515800000000   0.1609376500000000  0.3218753000000000  0.7438124500000001   0.3218753000000000  0.1609376500000000  0.2438124500000000   0.4994150100000000  0.9988300300000000  0.0028798000000000   0.9988300300000000  0.4994150100000000  0.5028798000000000   0.5005849900000000  0.4994150100000000  0.5028798000000000   0.4994150100000000  0.5005849900000000  0.0028798000000000   0.0011699700000000  0.5005849900000000  0.0028798000000000   0.5005849900000000  0.0011699700000000  0.5028798000000000   0.8283797800000000  0.6567595600000000  0.8807515800000000   0.6567595600000000  0.8283797800000000  0.3807515800000000   0.1716202200000000  0.8283797800000000  0.3807515800000000   0.8283797800000000  0.1716202200000000  0.8807515800000000   0.6666666700000000  0.3333333300000000  0.5602840600000000   0.3333333300000000  0.6666666700000000  0.0602840600000000   0.6666666700000000  0.3333333300000000  0.9322474500000000   0.3333333300000000  0.6666666700000000  0.4322474500000000   0.0000000000000000  0.0000000000000000  0.1918013400000000   0.0000000000000000  0.0000000000000000  0.6918013400000000   0.6666666700000000  0.3333333300000000  0.7504459500000000   0.3333333300000000  0.6666666700000000  0.2504459500000000   0.6666666700000000  0.3333333300000000  0.1295402300000000   0.3333333300000000  0.6666666700000000  0.6295402299999999   0.6666666700000000  0.3333333300000000  0.3562078800000000   0.3333333300000000  0.6666666700000000  0.8562078800000000   0.0000000000000000  0.0000000000000000  0.4980543600000000   0.0000000000000000  0.0000000000000000  0.9980543600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000